6-[6-[4-[2-[2-(1-adamantyl)ethylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide

C44H59N7O2 — CID 139413692

About 6-[6-[4-[2-[2-(1-adamantyl)ethylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide

6-[6-[4-[2-[2-(1-adamantyl)ethylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide (PubChem CID 139413692) has the molecular formula C44H59N7O2 and a molecular weight of 718.00 g/mol. Its IUPAC name is 6-[6-[4-[2-[2-(1-adamantyl)ethylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide.

Molecular Properties

• Compound Name: 6-[6-[4-[2-[2-(1-adamantyl)ethylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
• PubChem CID: 139413692
• Molecular Formula: C44H59N7O2
• Molecular Weight: 718.00 g/mol
• Exact Mass: 717.47
• IUPAC Name: 6-[6-[4-[2-[2-(1-adamantyl)ethylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCNCCC56CC7CC(CC(C7)C5)C6)CC4)nc3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1
• InChI: InChI=1S/C44H59N7O2/c1-28(2)51-27-30(4)41-37(42(52)47-26-38-29(3)16-31(5)48-43(38)53)20-36(21-39(41)51)35-6-7-40(46-25-35)50-14-12-49(13-15-50)11-10-45-9-8-44-22-32-17-33(23-44)19-34(18-32)24-44/h6-7,16,20-21,25,27-28,32-34,45H,8-15,17-19,22-24,26H2,1-5H3,(H,47,52)(H,48,53)
• InChIKey: ABBRHCDVCPZANC-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 98.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.00
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-[2-[2-(1-adamantyl)ethylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide?

The IUPAC name of 6-[6-[4-[2-[2-(1-adamantyl)ethylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide (CID 139413692) is 6-[6-[4-[2-[2-(1-adamantyl)ethylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide.

What is the SMILES notation for 6-[6-[4-[2-[2-(1-adamantyl)ethylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide?

The canonical SMILES for 6-[6-[4-[2-[2-(1-adamantyl)ethylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCNCCC56CC7CC(CC(C7)C5)C6)CC4)nc3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1.

What is the InChIKey of 6-[6-[4-[2-[2-(1-adamantyl)ethylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide?

The InChIKey is ABBRHCDVCPZANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59N7O2/c1-28(2)51-27-30(4)41-37(42(52)47-26-38-29(3)16-31(5)48-43(38)53)20-36(21-39(41)51)35-6-7-40(46-25-35)50-14-12-49(13-15-50)11-10-45-9-8-44-22-32-17-33(23-44)19-34(18-32)24-44/h6-7,16,20-21,25,27-28,32-34,45H,8-15,17-19,22-24,26H2,1-5H3,(H,47,52)(H,48,53).

What are the key properties of 6-[6-[4-[2-[2-(1-adamantyl)ethylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide?

6-[6-[4-[2-[2-(1-adamantyl)ethylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide has a molecular weight of 718.00 g/mol, XLogP of 7.15, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[4-[2-[2-(1-adamantyl)ethylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide is sourced from PubChem (CID 139413692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).